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test.itp
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test.itp
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[ moleculetype ]
polymer 1
[ atoms ]
1 EO 1 PEO COC 1 0.000 45
2 EO 1 PEO COC 2 0.000 45
3 EO 1 PEO COC 3 0.000 45
4 EO 1 PEO COC 4 0.000 45
5 EO 1 PEO COC 5 0.000 45
6 EO 1 PEO COC 6 0.000 45
7 EO 1 PEO COC 7 0.000 45
8 EO 1 PEO COC 8 0.000 45
9 EO 1 PEO COC 9 0.000 45
10 EO 1 PEO COC 10 0.000 45
[ bonds ]
1 2 1 0.322 7000
2 3 1 0.322 7000
3 4 1 0.322 7000
4 5 1 0.322 7000
5 6 1 0.322 7000
6 7 1 0.322 7000
7 8 1 0.322 7000
8 9 1 0.322 7000
9 10 1 0.322 7000
[ angles ]
1 2 3 10 135.00 75
1 2 3 2 135.00 50
2 3 4 10 135.00 75
2 3 4 2 135.00 50
3 4 5 10 135.00 75
3 4 5 2 135.00 50
4 5 6 10 135.00 75
4 5 6 2 135.00 50
5 6 7 10 135.00 75
5 6 7 2 135.00 50
6 7 8 10 135.00 75
6 7 8 2 135.00 50
7 8 9 10 135.00 75
7 8 9 2 135.00 50
8 9 10 10 135.00 75
8 9 10 2 135.00 50
[ dihedrals ]
1 2 3 4 1 0 0.12 4
1 2 3 4 1 0 0.18 2
1 2 3 4 1 0 0.33 3
1 2 3 4 1 180.00 1.96 1
2 3 4 5 1 0 0.12 4
2 3 4 5 1 0 0.18 2
2 3 4 5 1 0 0.33 3
2 3 4 5 1 180.00 1.96 1
3 4 5 6 1 0 0.12 4
3 4 5 6 1 0 0.18 2
3 4 5 6 1 0 0.33 3
3 4 5 6 1 180.00 1.96 1
4 5 6 7 1 0 0.12 4
4 5 6 7 1 0 0.18 2
4 5 6 7 1 0 0.33 3
4 5 6 7 1 180.00 1.96 1
5 6 7 8 1 0 0.12 4
5 6 7 8 1 0 0.18 2
5 6 7 8 1 0 0.33 3
5 6 7 8 1 180.00 1.96 1
6 7 8 9 1 0 0.12 4
6 7 8 9 1 0 0.18 2
6 7 8 9 1 0 0.33 3
6 7 8 9 1 180.00 1.96 1
7 8 9 10 1 0 0.12 4
7 8 9 10 1 0 0.18 2
7 8 9 10 1 0 0.33 3
7 8 9 10 1 180.00 1.96 1